Information card for entry 1553015

Structure parameters

• Formula: C28 H24 N2 O2
• Calculated formula: C28 H24 N2 O2
• SMILES: N(=C(\C(=N/c1ccc(OC)cc1)c1ccccc1)c1ccccc1)\c1ccc(OC)cc1
• Title of publication: Titanium-mediated cross-coupling reactions of 1,3-butadiynes with α-iminonitriles to 3-aminopyrroles: observation of an imino aza-Nazarov cyclization
• Authors of publication: You, Xu; Xie, Xin; Sun, Renhong; Chen, Haoyi; Li, Shi; Liu, Yuanhong
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 8
• Pages of publication: 940
• a: 9.4812 ± 0.0019 Å
• b: 10.0987 ± 0.0019 Å
• c: 13.636 ± 0.003 Å
• α: 74.849 ± 0.005°
• β: 80.124 ± 0.005°
• γ: 67.332 ± 0.004°
• Cell volume: 1159.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No